Information card for entry 4107902

Structure parameters

• Common name: ODI-tmo 1/1
• Chemical name: 1,2-DIIODOTETRAFLUOROBENZENE-1,4-THIOMORPHOLINE 1/1
• Formula: C10 H9 F4 I2 N S
• Calculated formula: C10 H9 F4 I2 N S
• Title of publication: A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures
• Authors of publication: Dominik Cinčić; Tomislav Friščić; William Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7524 - 7525
• a: 8.9245 ± 0.0002 Å
• b: 21.1954 ± 0.0003 Å
• c: 7.2904 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.04 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No